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ENAMINE-ZINC05635916

 MMsINC code: MMs01629607
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(NC(=O)C23CC4CC(C2)CC(C3)C4)ccc1
InChI:   InChI=1/C22H30N2O3S/c25-21(22-13-16-9-17(14-22)11-18(10-16)15-22)23-19-5-4-6-20(12-19)28(26,27)24-7-2-1-3-8-24/h4-6,12,16-18H,1-3,7-11,13-15H2,(H,23,25)/t16-,17+,18-,22-

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Potential Energy
Epot(MMFF94)=62.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -5.65255  SlogP: 4.0161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062774  Sterimol/B1: 2.42839  Sterimol/B2: 3.45843  Sterimol/B3: 4.73953
  Sterimol/B4: 8.17193  Sterimol/L: 17.8173 
 
 Surface and Volume Properties
  Accessible surface: 646.196  Positive charged surface: 459.141  Negative charged surface: 187.055  Volume: 378.875
  Hydrophobic surface: 569.584  Hydrophilic surface: 76.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.